5-benzyl-3-tert-butyl-1H-1,2,4-triazole

C13H17N3 — CID 163550877

IUPAC5-benzyl-3-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-13(2,3)12-14-11(15-16-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16)
InChIKeyBNPQNZGOUFDWLE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.69
Rot. Bonds2

About 5-benzyl-3-tert-butyl-1H-1,2,4-triazole

5-benzyl-3-tert-butyl-1H-1,2,4-triazole (PubChem CID 163550877) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-benzyl-3-tert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-tert-butyl-1H-1,2,4-triazole
PubChem CID163550877
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-benzyl-3-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-13(2,3)12-14-11(15-16-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16)
InChIKeyBNPQNZGOUFDWLE-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzyl-N-methyl-1H-1,2,4-triazol-3-amine
CID 172619623
1-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-N-methylmethanamine
CID 82568991
(5-benzyl-1H-1,2,4-triazol-3-yl)hydrazine
CID 13046508
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
4-benzyl-6-tert-butyl-1,3,5-triazin-2-amine
CID 63868198
N-benzyl-4-tert-butyl-6-methyl-1,3,5-triazin-2-amine
CID 86220386
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
(2S)-2-[5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-phosphanylpropan-2-amine
CID 71141038
(R)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-phenylmethanamine
CID 97287252
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
(R)-(5-benzyl-1H-1,2,4-triazol-3-yl)-(4-methoxyphenyl)methanol
CID 95122673

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-tert-butyl-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-tert-butyl-1H-1,2,4-triazole (CID 163550877) is 5-benzyl-3-tert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-tert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-tert-butyl-1H-1,2,4-triazole is CC(C)(C)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-3-tert-butyl-1H-1,2,4-triazole?
The InChIKey is BNPQNZGOUFDWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,3)12-14-11(15-16-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16).
What are the key properties of 5-benzyl-3-tert-butyl-1H-1,2,4-triazole?
5-benzyl-3-tert-butyl-1H-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-tert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 163550877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).